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Cas Database |
| Name |
Irgarol |
EINECS | 248-872-3 |
| CAS No. | 28159-98-0 | Density | 1.202 g/cm3 |
| PSA | 88.03000 | LogP | 2.52420 |
| Solubility | Insoluble in water | Melting Point |
128-133 °C |
| Formula | C11H19N5S | Boiling Point | 427.971 °C at 760 mmHg |
| Molecular Weight | 253.371 | Flash Point | 212.629 °C |
| Transport Information | UN 3077 | Appearance | White solid |
| Safety | 36/37-60-61 | Risk Codes | 43-50/53 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, N
|
| Synonyms |
1,3,5-Triazine-2,4-diamine,N-cyclopropyl-N'-(1,1-dimethylethyl)-6-(methylthio)- (9CI);Cybutrin;Cybutryne;Irgaguard A 2000;Irgarol 1051;Irgarol 1071;Microban Additive IA 1;N-Cyclopropyl-N'-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine;Nuocide 1051;s-Triazine,2-(tert-butylamino)-4-(cyclopropylamino)-6-(methylthio)- (8CI);2-(Methylthio)-4-(tert-butylamino)-6-(cyclopropylamino)-s-triazine;2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-1,3,5-triazine;2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-s-triazine; |
Article Data | 4 |
Irgarol Synthetic route
- 26737-71-3
N2-tert-butyl-6-chloro-N4-cyclopropyl-1,3,5-triazine-2,4-diamine
- 616-38-6
carbonic acid dimethyl ester
- 28159-98-0
2-methylthio-4-t-butylamino-6-cyclopropyl-amino-s-triazine
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; palladium diacetate; triphenylphosphine; potassium thioacetate In dimethyl sulfoxide at 120℃; Inert atmosphere; | 93% |
| With potassium tert-butylate; palladium diacetate; triphenylphosphine; potassium thioacetate In dimethyl sulfoxide at 120℃; Schlenk technique; Inert atmosphere; | 93% |
- 4622-80-4
tert-butyl-(4-chloro-6-methylsulfanyl-[1,3,5]triazin-2-yl)-amine
- 765-30-0
Cyclopropylamine
- 28159-98-0
2-methylthio-4-t-butylamino-6-cyclopropyl-amino-s-triazine
| Conditions | Yield |
|---|---|
| With sodium hydroxide In toluene |
- 28159-98-0
2-methylthio-4-t-butylamino-6-cyclopropyl-amino-s-triazine
- 30125-65-6
Deethylterbutryne
| Conditions | Yield |
|---|---|
| mercury dichloride In acetate buffer at 21℃; for 2h; pH=5; Kinetics; Further Variations:; pH-values; Reagents; Hydrolysis; | |
| With mercury dichloride In water; acetonitrile at 21℃; for 2h; | 14.5 mg |
| With dihydrogen peroxide; titanium(IV) oxide In water UV-irradiation; |
- 107-21-1
ethylene glycol
- 28159-98-0
2-methylthio-4-t-butylamino-6-cyclopropyl-amino-s-triazine
| Conditions | Yield |
|---|---|
| With Uniqema (HLB 6); silica gel; dibutyltin dilaurate In paraffin oil (nujol) at 25 - 40℃; for 19.4167 - 19.6667h; Product distribution / selectivity; | |
| With poly(lauryl methacrylate)-g-poly(ethylene oxide); silica gel; dibutyltin dilaurate In paraffin oil (nujol) at 25 - 40℃; for 19.4167 - 19.6667h; Product distribution / selectivity; |
Irgarol Specification
The Irgarol, with the CAS registry number 28159-98-0, is also known as 2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-s-triazine. It belongs to the product category of Heterocycles. Its EINECS number is 248-872-3. This chemical's molecular formula is C11H19N5S and molecular weight is 253.37. What's more, its systematic name is N-Cyclopropyl-N'-(2-methyl-2-propanyl)-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine. Its classification code is Skin / Eye Irritant.
Physical properties of Irgarol are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 160.70; (6)ACD/BCF (pH 7.4): 176.54; (7)ACD/KOC (pH 5.5): 1285.02; (8)ACD/KOC (pH 7.4): 1411.72; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 88.03 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 70.435 cm3; (15)Molar Volume: 210.865 cm3; (16)Polarizability: 27.923×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.202 g/cm3; (19)Flash Point: 212.629 °C; (20)Enthalpy of Vaporization: 68.303 kJ/mol; (21)Boiling Point: 427.971 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause sensitisation by skin contact. It is very toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. When using it, you need wear suitable protective clothing, gloves and eye/face protection. This material and its container must be disposed of as hazardous waste. You should avoid releasing it to the environment, and you need efer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: S(c1nc(nc(n1)NC(C)(C)C)NC2CC2)C
(2)Std. InChI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
(3)Std. InChIKey: HDHLIWCXDDZUFH-UHFFFAOYSA-N
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